2-[1-[(5-methylfuran-2-yl)methyl]-3-oxo-4-prop-2-enylpiperazin-2-yl]acetic acid

C15H20N2O4 — CID 110284248

IUPAC2-[1-[(5-methylfuran-2-yl)methyl]-3-oxo-4-prop-2-enylpiperazin-2-yl]acetic acid
SMILESC=CCN1CCN(Cc2ccc(C)o2)C(CC(=O)O)C1=O
InChIInChI=1S/C15H20N2O4/c1-3-6-16-7-8-17(10-12-5-4-11(2)21-12)13(15(16)20)9-14(18)19/h3-5,13H,1,6-10H2,2H3,(H,18,19)
InChIKeyLJSGOBBSBFCHDR-UHFFFAOYSA-N
MW292.34 g/mol
LogP1.26
Rot. Bonds6

About 2-[1-[(5-methylfuran-2-yl)methyl]-3-oxo-4-prop-2-enylpiperazin-2-yl]acetic acid

2-[1-[(5-methylfuran-2-yl)methyl]-3-oxo-4-prop-2-enylpiperazin-2-yl]acetic acid (PubChem CID 110284248) has the molecular formula C15H20N2O4 and a molecular weight of 292.34 g/mol. Its IUPAC name is 2-[1-[(5-methylfuran-2-yl)methyl]-3-oxo-4-prop-2-enylpiperazin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[(5-methylfuran-2-yl)methyl]-3-oxo-4-prop-2-enylpiperazin-2-yl]acetic acid
PubChem CID110284248
Molecular FormulaC15H20N2O4
Molecular Weight292.34 g/mol
Exact Mass292.14
IUPAC Name2-[1-[(5-methylfuran-2-yl)methyl]-3-oxo-4-prop-2-enylpiperazin-2-yl]acetic acid
SMILESC=CCN1CCN(Cc2ccc(C)o2)C(CC(=O)O)C1=O
InChIInChI=1S/C15H20N2O4/c1-3-6-16-7-8-17(10-12-5-4-11(2)21-12)13(15(16)20)9-14(18)19/h3-5,13H,1,6-10H2,2H3,(H,18,19)
InChIKeyLJSGOBBSBFCHDR-UHFFFAOYSA-N
XLogP1.26
TPSA73.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(5-methylfuran-2-yl)methyl]-3-oxo-4-prop-2-enylpiperazin-2-yl]acetic acid?
The IUPAC name of 2-[1-[(5-methylfuran-2-yl)methyl]-3-oxo-4-prop-2-enylpiperazin-2-yl]acetic acid (CID 110284248) is 2-[1-[(5-methylfuran-2-yl)methyl]-3-oxo-4-prop-2-enylpiperazin-2-yl]acetic acid.
What is the SMILES notation for 2-[1-[(5-methylfuran-2-yl)methyl]-3-oxo-4-prop-2-enylpiperazin-2-yl]acetic acid?
The canonical SMILES for 2-[1-[(5-methylfuran-2-yl)methyl]-3-oxo-4-prop-2-enylpiperazin-2-yl]acetic acid is C=CCN1CCN(Cc2ccc(C)o2)C(CC(=O)O)C1=O.
What is the InChIKey of 2-[1-[(5-methylfuran-2-yl)methyl]-3-oxo-4-prop-2-enylpiperazin-2-yl]acetic acid?
The InChIKey is LJSGOBBSBFCHDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O4/c1-3-6-16-7-8-17(10-12-5-4-11(2)21-12)13(15(16)20)9-14(18)19/h3-5,13H,1,6-10H2,2H3,(H,18,19).
What are the key properties of 2-[1-[(5-methylfuran-2-yl)methyl]-3-oxo-4-prop-2-enylpiperazin-2-yl]acetic acid?
2-[1-[(5-methylfuran-2-yl)methyl]-3-oxo-4-prop-2-enylpiperazin-2-yl]acetic acid has a molecular weight of 292.34 g/mol, XLogP of 1.26, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(5-methylfuran-2-yl)methyl]-3-oxo-4-prop-2-enylpiperazin-2-yl]acetic acid is sourced from PubChem (CID 110284248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).